alpha-Hexylcinnamaldehyde, (2Z)-
PubChem CID: 1715135
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| Compound Synonyms | 2-Benzylideneoctanal, alpha-Hexylcinnamaldehyde, 101-86-0, Octanal, 2-(phenylmethylene)-, (2Z)-2-benzylideneoctanal, 2-Hexyl-3-phenylacrylaldehyde, UNII-H2WS93I0OP, H2WS93I0OP, alpha-Hexylcinnamaldehyde, (2Z)-, NSC 406799, 364364-06-7, 2-Hexyl-3-phenyl-2-propenal, 2-(Phenylmethylene)octanal, Cinnamaldehyde, .alpha.-hexyl-, a-hexylcinnamaldehyde, Hexyl cinnamic aldehyde (VAN), Octanal, 2-(phenylmethylene)-, (2Z)-, .ALPHA.-HEXYLCINNAMALDEHYDE, (2Z)-, .alpha.-Hexylcinnamaldehyde, n-Hexyl cinnamaldehyde, FEMA No. 2569, 2-Hexyl-3-phenyl-propenal, CINNAMALDEHYDE, alpha-HEXYL-, .alpha.-Hexylcinnamic aldehyde, EINECS 202-983-3, 7X6O37OK2I, UNII-7X6O37OK2I, AI3-05096, .alpha.-Hexylcinnamyl aldehyde, (2Z)-alpha-hexylcinnamaldehyde, GUUHFMWKWLOQMM-QINSGFPZSA-N, AKOS008968653, H0685, NS00076552, E75752, Q27279571 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 211.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z)-2-benzylideneoctanal |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C15H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUUHFMWKWLOQMM-QINSGFPZSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.869 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.142 |
| Compound Name | alpha-Hexylcinnamaldehyde, (2Z)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 216.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.0081088000000005 |
| Inchi | InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12- |
| Smiles | CCCCCC/C(=C/C1=CC=CC=C1)/C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients